Ab Initio Prediction of Metal Phosphide Anode Materials for Lithium and Beyond Lithium Batteries
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Identifying high capacity battery materials is critical for creating better energy storage to lower our reliance on non-renewable energy resources. While Li-ion batteries are the state-of-the-art, their graphite anodes are limited by a theoretical capacity of 372 mAh/g. Phosphorus is one alternative which has a high capacity of 2596 mAh/g and can alloy with both Li
I investigate the lithiation pathway in Cu-P, and find that LiCu may form during cycling, increasing the overall capacity of all Cu-P anodes. Additionally, I calculate the capacity of CuP
To conduct an AIRSS search on the Fe-P system, I investigate the possible ways to introduce spin polarisation into the search, and determine that breaking the spin state on each atom can be included as a post-processing step of high-throughput searching. Furthermore, the experimental sodiation pathway for FeP